Intrinsic band gap shift in Ti silicalites modified by V ion implantation: Ab initio and density functional theory study | Zendy

Zhanpeisov Nurbosyn U. | Zendy; Kanazawa Yukiya | Zendy; Yamashita Hiromi | Zendy; Anpo Masakazu | Zendy

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Intrinsic band gap shift in Ti silicalites modified by V ion implantation: Ab initio and density functional theory study

Author(s) -

Zhanpeisov Nurbosyn U.,

Kanazawa Yukiya,

Yamashita Hiromi,

Anpo Masakazu

Publication year - 2003

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.10729

Subject(s) - density functional theory , ab initio , ion , absorption (acoustics) , quantum chemical , band gap , materials science , ab initio quantum chemistry methods , computational chemistry , wavelength , quantum , chemical physics , molecular physics , chemistry , crystallography , optoelectronics , physics , molecule , quantum mechanics , organic chemistry , composite material

Ab initio and density functional theory quantum chemical calculations show that both the tetrahedrally coordinated V ions and highly dispersed titanium oxide species in the V ion‐implanted Ti silicalites have the tendency to locate in next‐neighboring positions via the formation of a Ti–O–V linkage. The latter was found to play an important role in modifying the electronic nature of the Ti silicalite photocatalysts to enable the absorption band to shift to longer wavelength regions. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004

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